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| Computer-aided blended extractant design and screening for co-extracting phenolic, polycyclic aromatic hydrocarbons and nitrogen heterocyclic compounds pollutants from coal chemical wastewater | |
| Xu, Ran1,3; Zhao, Yue-Hong1,2,3; Han, Qing-Zhen1,2; Ning, Peng-Ge1; Cao, Hong-Bin1; Wen, Hao1,2 | |
| 2020-12-20 | |
| Source Publication | JOURNAL OF CLEANER PRODUCTION
 |
| ISSN | 0959-6526 |
| Volume | 277Pages:13 |
| Abstract | An innovative design and screening methodology of blended extractants was proposed, for co-extracting phenolic, polycyclic aromatic hydrocarbons (PAHs) and nitrogen heterocyclic compounds (NHCs) pollutants from coal chemical wastewater. The methodology includes two major issues, generating single-component candidate extractants and screening optimal binary extractants. In this work, two singlecomponent extractant candidate sets, which present the potential to be good extractants of phenolic and PAHs/NHCs pollutants respectively, were generated by data searching of the Existing Commercial Compound Database (ECCD). The binary extractant candidate set was generated by traversal inter-combination between these two single-component candidate sets. To screen the target blended extractants from the generated candidates, a series of non-linear programming (NLP) models were set up and solved via special tailored strategy. Pseudo-component was introduced to represent various pollutants in coal chemical wastewater which reducing the size and complexity of NLP problems. Miscibility constraints of blended extractants and grid parallel computing method were adopted to reduce the time cost. Case study showed that the selected binary extractants can achieve co-extracting phenolic and PAHs/NHCs pollutants. It will benefit the sustainable development of coal chemical industry in China. (C) 2020 Elsevier Ltd. All rights reserved. |
| Keyword | Computer aided molecular design Blended extractant Co-extraction Coal chemical wastewater Design and screen |
| DOI | 10.1016/j.jclepro.2020.122334 |
| Language | 英语 |
| WOS Keyword | LIQUID-LIQUID EQUILIBRIA ; MOLECULAR DESIGN ; OPTIMIZATION APPROACH ; SOLVENT SELECTION ; RECOVERY PROCESS ; PLANT ; GENERATION ; MIXTURES ; REMOVAL ; KETONE |
| Funding Project | National water pollution control, control scientific and technological special project[2017ZX07402001] ; Natural Science Foundation of China[2156112001] ; National Scientific Data Sharing Service Project[DKA2017-12-02-05] |
| WOS Research Area | Science & Technology - Other Topics ; Engineering ; Environmental Sciences & Ecology |
| WOS Subject | Green & Sustainable Science & Technology ; Engineering, Environmental ; Environmental Sciences |
| Funding Organization | National water pollution control, control scientific and technological special project ; Natural Science Foundation of China ; National Scientific Data Sharing Service Project |
| WOS ID | WOS:000586917600006 |
| Publisher | ELSEVIER SCI LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/42662 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Zhao, Yue-Hong |
| Affiliation | 1.Chinese Acad Sci, Inst Proc Engn, Div Environm Technol & Engn, 1,2nd North St, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, 1,2nd North St, Beijing 100190, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| Recommended Citation GB/T 7714 | Xu, Ran,Zhao, Yue-Hong,Han, Qing-Zhen,et al. Computer-aided blended extractant design and screening for co-extracting phenolic, polycyclic aromatic hydrocarbons and nitrogen heterocyclic compounds pollutants from coal chemical wastewater[J]. JOURNAL OF CLEANER PRODUCTION,2020,277:13. |
| APA | Xu, Ran,Zhao, Yue-Hong,Han, Qing-Zhen,Ning, Peng-Ge,Cao, Hong-Bin,&Wen, Hao.(2020).Computer-aided blended extractant design and screening for co-extracting phenolic, polycyclic aromatic hydrocarbons and nitrogen heterocyclic compounds pollutants from coal chemical wastewater.JOURNAL OF CLEANER PRODUCTION,277,13. |
| MLA | Xu, Ran,et al."Computer-aided blended extractant design and screening for co-extracting phenolic, polycyclic aromatic hydrocarbons and nitrogen heterocyclic compounds pollutants from coal chemical wastewater".JOURNAL OF CLEANER PRODUCTION 277(2020):13. |
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